(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C38H39F5N4O4S — CID 155662179

IUPAC(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCN(C)Cc1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C38H39F5N4O4S/c1-45(2)21-27-14-16-29(19-31(27)51-23-24-9-5-3-6-10-24)46(22-28-15-13-26(20-44-28)25-11-7-4-8-12-25)38(48)30-17-18-47(30)52(49,50)37-35(42)33(40)32(39)34(41)36(37)43/h3,5-6,9-10,13-16,19-20,25,30H,4,7-8,11-12,17-18,21-23H2,1-2H3/t30-/m1/s1
InChIKeyDZIXHPQHNLBNOQ-SSEXGKCCSA-N
MW742.81 g/mol
LogP7.46
Rot. Bonds12

About (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 155662179) has the molecular formula C38H39F5N4O4S and a molecular weight of 742.81 g/mol. Its IUPAC name is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID155662179
Molecular FormulaC38H39F5N4O4S
Molecular Weight742.81 g/mol
Exact Mass742.26
IUPAC Name(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
SMILESCN(C)Cc1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1
InChIInChI=1S/C38H39F5N4O4S/c1-45(2)21-27-14-16-29(19-31(27)51-23-24-9-5-3-6-10-24)46(22-28-15-13-26(20-44-28)25-11-7-4-8-12-25)38(48)30-17-18-47(30)52(49,50)37-35(42)33(40)32(39)34(41)36(37)43/h3,5-6,9-10,13-16,19-20,25,30H,4,7-8,11-12,17-18,21-23H2,1-2H3/t30-/m1/s1
InChIKeyDZIXHPQHNLBNOQ-SSEXGKCCSA-N
XLogP7.46
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 155662179) is (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is CN(C)Cc1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1OCc1ccccc1.
What is the InChIKey of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is DZIXHPQHNLBNOQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H39F5N4O4S/c1-45(2)21-27-14-16-29(19-31(27)51-23-24-9-5-3-6-10-24)46(22-28-15-13-26(20-44-28)25-11-7-4-8-12-25)38(48)30-17-18-47(30)52(49,50)37-35(42)33(40)32(39)34(41)36(37)43/h3,5-6,9-10,13-16,19-20,25,30H,4,7-8,11-12,17-18,21-23H2,1-2H3/t30-/m1/s1.
What are the key properties of (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?
(2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 742.81 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-[4-[(dimethylamino)methyl]-3-phenylmethoxyphenyl]-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 155662179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).